7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one

C26H21FN2O4S — CID 122195322

About 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one

7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (PubChem CID 122195322) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

• Compound Name: 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
• PubChem CID: 122195322
• Molecular Formula: C26H21FN2O4S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.12
• IUPAC Name: 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
• SMILES: O=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(F)cc4s3)cc(O)c12
• InChI: InChI=1S/C26H21FN2O4S/c27-17-8-9-19-24(12-17)34-26(29-19)28-10-4-5-11-32-18-13-20(30)25-21(31)15-22(33-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29)
• InChIKey: FGGFGSOQLKBLCP-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?

The IUPAC name of 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (CID 122195322) is 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.

What is the SMILES notation for 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?

The canonical SMILES for 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(F)cc4s3)cc(O)c12.

What is the InChIKey of 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?

The InChIKey is FGGFGSOQLKBLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c27-17-8-9-19-24(12-17)34-26(29-19)28-10-4-5-11-32-18-13-20(30)25-21(31)15-22(33-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29).

What are the key properties of 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?

7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 476.53 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 122195322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).